Proposal and evaluation of a new norm index-based QSAR model to predict pEC50 and pCC50 activities of HEPT derivatives

Based on atom characters and its position of the molecule structure, some norm indexes (including the norm(MD,1), the norm(MD,2) and the norm(MD,fro)) were proposed. And a QSAR model was developed for predicting pEC50 and pCC50 activities of anti-HIV HEPT derivatives. Results showed that these two activities pEC50 and pCC50 could be predicted well with a totally similar QSAR model. The leave-one-out cross validation and Y-randomization test results suggested the reliability and stability of this model, and this model might also be applied in a large response and structural domain by verified applicability domain.88